logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


IFLAB-ZINC05257738

 MMsINC code: MMs02086804
Type: Neutral
Formula: C15H23N3O3
SMILES:   OC(=O)C(NCCN)CC(=O)Nc1ccc(cc1)C(C)C
InChI:   InChI=1/C15H23N3O3/c1-10(2)11-3-5-12(6-4-11)18-14(19)9-13(15(20)21)17-8-7-16/h3-6,10,13,17H,7-9,16H2,1-2H3,(H,18,19)(H,20,21)/t13-/m1/s1

Download   format file 
Drug Similarity  |  Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=66.5152 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.367 g/mol  logS: -2.42739  SlogP: 1.1401  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0537672  Sterimol/B1: 2.94978  Sterimol/B2: 4.14615  Sterimol/B3: 4.50148
  Sterimol/B4: 5.99246  Sterimol/L: 16.0711 
 
 Surface and Volume Properties
  Accessible surface: 578.517  Positive charged surface: 409.889  Negative charged surface: 168.628  Volume: 291.875
  Hydrophobic surface: 345.036  Hydrophilic surface: 233.481
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.